(3R,4R)-1-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}-4-(morpholin-4-yl)piperidin-3-ol

• ChemBase编号: 409439
• 分子式: C18H25N3O3S
• 平均质量: 363.4744
• 单一同位素质量: 363.16166268
• SMILES: n1c(oc(c1CN1C[C@H]([C@H](N2CCOCC2)CC1)O)C)c1sccc1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCOCC1)Cc1nc(oc1C)c1cccs1
• InChI: InChI=1S/C18H25N3O3S/c1-13-14(19-18(24-13)17-3-2-10-25-17)11-20-5-4-15(16(22)12-20)21-6-8-23-9-7-21/h2-3,10,15-16,22H,4-9,11-12H2,1H3/t15-,16-/m1/s1
• InChIKey: VIUXWMGEHMZTDN-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}-4-(morpholin-4-yl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}-4-(morpholin-4-yl)piperidin-3-ol
• 别名: (3R*,4R*)-1-{[5-methyl-2-(2-thienyl)-1,3-oxazol-4-yl]methyl}-4-(4-morpholinyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.223014
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3343561
• LogD (pH = 7.4): 0.5467851
• Log P: 1.0574964
• 摩尔折射率: 107.5518 cm^3
• 极化性: 38.360893 Å^3
• 极化表面积: 61.97 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.67
• LOG S: -1.49
• 极化表面积: 61.97 Å^2
• 可自由旋转的化学键: 4